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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/cc-pVQZ
 hartrees
Energy at 0K-77.730128
Energy at 298.15K-77.731712
HF Energy-77.423722
Nuclear repulsion energy28.904122
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3314 3143 1.29      
2 A' 3243 3075 0.58      
3 A' 3139 2977 0.79      
4 A' 1929 1830 5.06      
5 A' 1424 1351 11.08      
6 A' 1084 1028 8.97      
7 A' 731 693 19.29      
8 A" 1060 1005 73.20      
9 A" 988 937 30.10      

Unscaled Zero Point Vibrational Energy (zpe) 8455.9 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 8019.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVQZ
ABC
7.90719 1.13443 0.99210

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.704 0.000
C2 0.049 -0.574 0.000
H3 -0.672 1.501 0.000
H4 -0.882 -1.132 0.000
H5 0.964 -1.150 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.27791.07482.05872.0670
C21.27792.19651.08591.0809
H31.07482.19652.64113.1147
H42.05871.08592.64111.8466
H52.06701.08093.11471.8466

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 120.918 C1 C2 H5 122.181
C2 C1 H3 137.852 H4 C2 H5 116.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability